REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aug_1_D DATA FIRST_RESID 631 DATA SEQUENCE MEKKVLLTGF DPFGGETVNP SWEAVKRLNG AAEGPASIVS EQVPTVFYKS DATA SEQUENCE LAVLREAIKK HQPDIIICVG QAGGRMQITP ERVAINLNEA RIPDNEGNQP DATA SEQUENCE VGEDISQGGP AAYWTGLPIK RIVEEIKKEG IPAAVSYTAG TFVCNHLFYG DATA SEQUENCE LMDEISRHHP HIRGGFIHIP YIPEQTLQKS APSLSLDHIT KALKIAAVTA DATA SEQUENCE AVHEDDIETG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 631 M HA 0.000 nan 4.480 nan 0.000 0.227 631 M C 0.000 176.291 176.300 -0.015 0.000 1.140 631 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 631 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 632 E N 3.949 124.142 120.200 -0.011 0.000 2.291 632 E HA 0.361 nan 4.350 nan 0.000 0.276 632 E C -2.136 174.461 176.600 -0.006 0.000 0.896 632 E CA -0.062 56.332 56.400 -0.011 0.000 0.774 632 E CB 2.631 32.327 29.700 -0.007 0.000 1.227 632 E HN 0.085 8.440 8.360 -0.008 0.000 0.413 633 K N 4.206 124.601 120.400 -0.010 0.000 2.345 633 K HA 0.381 nan 4.320 nan 0.000 0.255 633 K C -1.849 174.745 176.600 -0.009 0.000 0.934 633 K CA -1.833 54.451 56.287 -0.005 0.000 0.801 633 K CB 2.584 35.079 32.500 -0.009 0.000 1.137 633 K HN 0.739 8.980 8.250 -0.015 0.000 0.424 634 K N 3.876 124.275 120.400 -0.003 0.000 2.276 634 K HA 0.315 nan 4.320 nan 0.000 0.285 634 K C -1.165 175.418 176.600 -0.029 0.000 1.062 634 K CA -0.721 55.559 56.287 -0.012 0.000 0.918 634 K CB 0.738 33.242 32.500 0.007 0.000 1.055 634 K HN 0.295 8.872 8.250 0.009 -0.322 0.477 635 V N 8.267 128.151 119.914 -0.050 0.000 2.328 635 V HA 0.463 nan 4.120 nan 0.000 0.278 635 V C -1.266 174.768 176.094 -0.100 0.000 1.021 635 V CA -1.154 61.106 62.300 -0.066 0.000 0.838 635 V CB 0.636 32.423 31.823 -0.061 0.000 0.999 635 V HN 0.944 9.103 8.190 -0.051 0.000 0.447 636 L N 8.279 129.436 121.223 -0.110 0.000 2.281 636 L HA 0.684 nan 4.340 nan 0.000 0.285 636 L C -2.074 174.720 176.870 -0.126 0.000 1.074 636 L CA -0.288 54.463 54.840 -0.148 0.000 0.817 636 L CB 1.011 42.993 42.059 -0.128 0.000 1.168 636 L HN 0.333 8.510 8.230 -0.089 0.000 0.434 637 L N 7.080 128.229 121.223 -0.123 0.000 2.317 637 L HA 0.724 nan 4.340 nan 0.000 0.281 637 L C -1.455 175.362 176.870 -0.088 0.000 1.024 637 L CA -1.582 53.190 54.840 -0.113 0.000 0.810 637 L CB 2.479 44.479 42.059 -0.098 0.000 1.240 637 L HN 0.668 8.819 8.230 -0.131 0.000 0.427 638 T N -0.638 113.840 114.554 -0.127 0.000 2.924 638 T HA 0.780 nan 4.350 nan 0.000 0.291 638 T C -1.158 173.472 174.700 -0.117 0.000 1.045 638 T CA -2.685 59.346 62.100 -0.116 0.000 1.015 638 T CB 3.539 72.274 68.868 -0.221 0.000 1.103 638 T HN 0.152 8.284 8.240 -0.180 0.000 0.496 639 G N -0.331 108.455 108.800 -0.024 0.000 2.660 639 G HA2 0.725 nan 3.960 nan 0.000 0.294 639 G HA3 0.725 nan 3.960 nan 0.000 0.294 639 G C -2.996 171.854 174.900 -0.085 0.000 1.369 639 G CA -0.781 44.362 45.100 0.072 0.000 0.912 639 G HN -0.243 8.037 8.290 -0.016 0.000 0.479 640 F N -0.779 119.244 119.950 0.122 0.000 2.378 640 F HA 0.569 nan 4.527 nan 0.000 0.325 640 F C -0.414 175.436 175.800 0.083 0.000 1.097 640 F CA -0.268 57.768 58.000 0.060 0.000 1.079 640 F CB 1.958 41.013 39.000 0.091 0.000 1.240 640 F HN -0.242 8.295 8.300 0.396 0.000 0.519 641 D N 0.898 121.429 120.400 0.217 0.000 2.380 641 D HA -0.002 nan 4.640 nan 0.000 0.254 641 D C -1.998 174.476 176.300 0.290 0.000 1.288 641 D CA -1.626 52.468 54.000 0.156 0.000 1.008 641 D CB -0.788 40.035 40.800 0.038 0.000 1.099 641 D HN -0.356 8.129 8.370 0.192 0.000 0.537 642 P HA 0.184 nan 4.420 nan 0.000 0.281 642 P C -1.933 175.550 177.300 0.305 0.000 1.249 642 P CA -0.195 63.057 63.100 0.253 0.000 0.810 642 P CB 0.886 32.667 31.700 0.135 0.000 1.008 643 F N -2.391 117.610 119.950 0.085 0.000 2.824 643 F HA 0.357 nan 4.527 nan 0.000 0.330 643 F C -0.221 175.620 175.800 0.068 0.000 1.175 643 F CA -1.975 56.073 58.000 0.080 0.000 0.974 643 F CB 2.066 41.129 39.000 0.106 0.000 1.430 643 F HN -0.269 8.052 8.300 0.034 0.000 0.507 644 G N 0.874 109.781 108.800 0.179 0.000 3.274 644 G HA2 -0.514 nan 3.960 nan 0.000 0.313 644 G HA3 -0.514 nan 3.960 nan 0.000 0.313 644 G C 0.178 175.072 174.900 -0.010 0.000 1.295 644 G CA 1.049 46.153 45.100 0.006 0.000 1.004 644 G HN 0.442 8.962 8.290 0.384 0.000 0.614 645 G N 2.925 111.679 108.800 -0.077 0.000 5.070 645 G HA2 0.090 nan 3.960 nan 0.000 0.249 645 G HA3 0.090 nan 3.960 nan 0.000 0.249 645 G C -0.741 174.121 174.900 -0.063 0.000 0.931 645 G CA -0.144 44.930 45.100 -0.043 0.000 0.753 645 G HN -0.041 8.155 8.290 -0.156 0.000 0.320 646 E N 1.258 121.398 120.200 -0.101 0.000 2.345 646 E HA 0.130 nan 4.350 nan 0.000 0.259 646 E C 0.380 176.964 176.600 -0.025 0.000 1.117 646 E CA -0.109 56.239 56.400 -0.087 0.000 0.913 646 E CB 0.813 30.433 29.700 -0.135 0.000 1.057 646 E HN -0.467 7.814 8.360 -0.132 0.000 0.432 647 T N -4.535 110.013 114.554 -0.009 0.000 3.015 647 T HA 0.085 nan 4.350 nan 0.000 0.250 647 T C -0.696 174.036 174.700 0.054 0.000 1.057 647 T CA 0.638 62.752 62.100 0.022 0.000 1.066 647 T CB 0.388 69.263 68.868 0.012 0.000 0.959 647 T HN 0.397 8.622 8.240 -0.025 0.000 0.488 648 V N -1.529 118.419 119.914 0.057 0.000 2.769 648 V HA 0.356 nan 4.120 nan 0.000 0.312 648 V C -1.865 174.309 176.094 0.133 0.000 1.061 648 V CA -2.828 59.533 62.300 0.102 0.000 0.931 648 V CB 2.607 34.476 31.823 0.077 0.000 1.010 648 V HN -0.735 7.474 8.190 0.032 0.000 0.433 649 N N 1.455 120.280 118.700 0.208 0.000 2.479 649 N HA 0.485 nan 4.740 nan 0.000 0.261 649 N C -0.510 175.144 175.510 0.241 0.000 0.979 649 N CA -3.353 49.845 53.050 0.247 0.000 0.930 649 N CB 2.573 41.270 38.487 0.349 0.000 1.172 649 N HN 0.229 8.761 8.380 0.253 0.000 0.499 650 P HA -0.270 nan 4.420 nan 0.000 0.218 650 P C 0.821 178.210 177.300 0.148 0.000 1.146 650 P CA 2.448 65.633 63.100 0.142 0.000 0.820 650 P CB 0.253 32.035 31.700 0.138 0.000 0.778 651 S N -1.728 114.105 115.700 0.221 0.000 2.383 651 S HA -0.264 nan 4.470 nan 0.000 0.227 651 S C 1.565 176.292 174.600 0.212 0.000 1.026 651 S CA 3.569 61.886 58.200 0.196 0.000 0.981 651 S CB -0.571 62.791 63.200 0.270 0.000 0.818 651 S HN 0.436 9.274 8.310 0.275 -0.363 0.472 652 W N 2.467 123.809 121.300 0.070 0.000 2.409 652 W HA -0.218 nan 4.660 nan 0.000 0.299 652 W C 0.907 177.438 176.519 0.020 0.000 1.203 652 W CA 2.175 59.539 57.345 0.032 0.000 1.298 652 W CB 0.730 30.224 29.460 0.057 0.000 1.127 652 W HN -0.784 7.657 8.180 0.434 0.000 0.528 653 E N -1.505 118.611 120.200 -0.139 0.000 2.085 653 E HA -0.470 nan 4.350 nan 0.000 0.194 653 E C 2.263 178.710 176.600 -0.255 0.000 0.994 653 E CA 2.964 59.208 56.400 -0.260 0.000 0.801 653 E CB -0.831 28.824 29.700 -0.076 0.000 0.743 653 E HN -0.275 8.145 8.360 0.101 0.000 0.453 654 A N -2.329 120.407 122.820 -0.141 0.000 1.897 654 A HA -0.116 nan 4.320 nan 0.000 0.215 654 A C 2.619 180.096 177.584 -0.178 0.000 1.181 654 A CA 2.850 54.811 52.037 -0.125 0.000 0.620 654 A CB -0.291 18.677 19.000 -0.053 0.000 0.821 654 A HN -0.224 7.889 8.150 -0.061 0.000 0.443 655 V N -4.887 114.911 119.914 -0.194 0.000 2.591 655 V HA -0.163 nan 4.120 nan 0.000 0.249 655 V C 1.998 177.894 176.094 -0.329 0.000 1.053 655 V CA 2.412 64.602 62.300 -0.183 0.000 1.068 655 V CB -0.881 30.904 31.823 -0.065 0.000 0.689 655 V HN -0.444 7.655 8.190 -0.151 0.000 0.462 656 K N 1.473 121.459 120.400 -0.690 0.000 2.074 656 K HA -0.324 nan 4.320 nan 0.000 0.209 656 K C 2.000 178.362 176.600 -0.396 0.000 1.048 656 K CA 3.607 59.406 56.287 -0.813 0.000 0.926 656 K CB -0.144 31.577 32.500 -1.298 0.000 0.713 656 K HN 0.457 8.207 8.250 -0.833 0.000 0.444 657 R N -3.011 117.305 120.500 -0.308 0.000 2.313 657 R HA -0.074 nan 4.340 nan 0.000 0.199 657 R C 0.738 176.953 176.300 -0.142 0.000 0.958 657 R CA 1.862 57.846 56.100 -0.193 0.000 1.047 657 R CB -0.709 29.494 30.300 -0.161 0.000 0.955 657 R HN -0.597 7.467 8.270 -0.329 0.008 0.481 658 L N -1.048 120.086 121.223 -0.148 0.000 2.640 658 L HA 0.140 nan 4.340 nan 0.000 0.230 658 L C -1.139 175.672 176.870 -0.098 0.000 1.123 658 L CA -1.304 53.471 54.840 -0.108 0.000 0.900 658 L CB -0.266 41.731 42.059 -0.103 0.000 1.146 658 L HN -0.214 7.716 8.230 -0.187 0.188 0.484 659 N N -0.138 118.496 118.700 -0.109 0.000 2.440 659 N HA -0.305 nan 4.740 nan 0.000 0.265 659 N C 0.725 176.201 175.510 -0.057 0.000 1.239 659 N CA 2.104 55.108 53.050 -0.078 0.000 0.909 659 N CB 0.285 38.734 38.487 -0.064 0.000 1.066 659 N HN -0.567 7.564 8.380 -0.142 0.164 0.474 660 G N 6.239 115.011 108.800 -0.048 0.000 2.176 660 G HA2 -0.435 nan 3.960 nan 0.000 0.253 660 G HA3 -0.435 nan 3.960 nan 0.000 0.253 660 G C -1.106 173.773 174.900 -0.036 0.000 0.979 660 G CA -0.128 44.952 45.100 -0.033 0.000 0.641 660 G HN 0.754 8.904 8.290 -0.056 0.105 0.530 661 A N 0.684 123.476 122.820 -0.046 0.000 2.371 661 A HA 0.087 nan 4.320 nan 0.000 0.257 661 A C -2.114 175.448 177.584 -0.037 0.000 1.089 661 A CA -0.330 51.682 52.037 -0.043 0.000 0.794 661 A CB 1.266 20.236 19.000 -0.050 0.000 1.029 661 A HN -0.271 7.785 8.150 -0.055 0.061 0.488 662 A N 2.866 125.668 122.820 -0.031 0.000 2.343 662 A HA 0.707 nan 4.320 nan 0.000 0.308 662 A C -1.581 175.987 177.584 -0.027 0.000 1.092 662 A CA -0.435 51.586 52.037 -0.027 0.000 0.751 662 A CB 1.858 20.845 19.000 -0.022 0.000 1.203 662 A HN 0.204 8.335 8.150 -0.031 0.000 0.452 663 E N 3.455 123.639 120.200 -0.027 0.000 2.287 663 E HA 0.222 nan 4.350 nan 0.000 0.274 663 E C -0.455 176.130 176.600 -0.025 0.000 0.896 663 E CA -0.404 55.981 56.400 -0.025 0.000 0.788 663 E CB 3.011 32.695 29.700 -0.027 0.000 1.244 663 E HN 0.431 8.775 8.360 -0.028 0.000 0.408 664 G N 7.915 116.701 108.800 -0.023 0.000 2.634 664 G HA2 -0.338 nan 3.960 nan 0.000 0.309 664 G HA3 -0.338 nan 3.960 nan 0.000 0.309 664 G C -1.926 172.957 174.900 -0.028 0.000 1.265 664 G CA 0.946 46.030 45.100 -0.026 0.000 0.998 664 G HN 0.317 8.594 8.290 -0.021 0.000 0.551 665 P HA -0.027 nan 4.420 nan 0.000 0.226 665 P C -1.459 175.825 177.300 -0.027 0.000 1.153 665 P CA 0.231 63.312 63.100 -0.031 0.000 0.777 665 P CB 0.558 32.234 31.700 -0.040 0.000 0.794 666 A N -1.763 121.039 122.820 -0.029 0.000 2.327 666 A HA 0.458 nan 4.320 nan 0.000 0.283 666 A C -1.873 175.694 177.584 -0.029 0.000 1.127 666 A CA -0.705 51.314 52.037 -0.029 0.000 0.810 666 A CB 1.220 20.201 19.000 -0.032 0.000 1.066 666 A HN -0.097 7.982 8.150 -0.029 0.053 0.492 667 S N 1.030 116.712 115.700 -0.030 0.000 2.605 667 S HA 0.814 nan 4.470 nan 0.000 0.308 667 S C -1.647 172.928 174.600 -0.043 0.000 1.113 667 S CA -1.934 56.248 58.200 -0.030 0.000 1.049 667 S CB 1.468 64.656 63.200 -0.019 0.000 1.001 667 S HN 0.250 8.543 8.310 -0.029 0.000 0.480 668 I N 8.465 129.003 120.570 -0.053 0.000 2.412 668 I HA 0.746 nan 4.170 nan 0.000 0.296 668 I C -1.446 174.616 176.117 -0.093 0.000 0.987 668 I CA -0.830 60.426 61.300 -0.074 0.000 1.180 668 I CB 2.260 40.218 38.000 -0.070 0.000 1.340 668 I HN 0.764 8.946 8.210 -0.047 0.000 0.455 669 V N 2.117 121.945 119.914 -0.143 0.000 2.914 669 V HA 0.654 nan 4.120 nan 0.000 0.314 669 V C -1.855 174.124 176.094 -0.192 0.000 1.084 669 V CA -2.703 59.477 62.300 -0.200 0.000 0.963 669 V CB 3.317 34.888 31.823 -0.419 0.000 1.025 669 V HN 0.921 9.020 8.190 -0.152 0.000 0.432 670 S N 1.803 117.437 115.700 -0.111 0.000 2.538 670 S HA 0.780 nan 4.470 nan 0.000 0.288 670 S C -1.040 173.634 174.600 0.123 0.000 1.108 670 S CA -0.561 57.645 58.200 0.010 0.000 0.971 670 S CB 2.786 66.004 63.200 0.029 0.000 1.041 670 S HN 0.071 8.327 8.310 -0.089 0.000 0.483 671 E N 1.890 122.168 120.200 0.130 0.000 2.369 671 E HA 0.329 nan 4.350 nan 0.000 0.270 671 E C -2.109 174.453 176.600 -0.063 0.000 0.909 671 E CA -1.900 54.541 56.400 0.068 0.000 0.775 671 E CB 4.263 33.968 29.700 0.008 0.000 1.270 671 E HN 0.295 8.707 8.360 0.087 0.000 0.445 672 Q N 1.011 120.558 119.800 -0.422 0.000 2.256 672 Q HA 0.515 nan 4.340 nan 0.000 0.257 672 Q C -1.150 174.616 176.000 -0.391 0.000 0.936 672 Q CA -1.009 54.375 55.803 -0.697 0.000 0.903 672 Q CB 1.922 29.883 28.738 -1.295 0.000 1.263 672 Q HN -0.036 8.017 8.270 -0.362 0.000 0.440 673 V N 6.751 126.452 119.914 -0.356 0.000 2.513 673 V HA 0.528 nan 4.120 nan 0.000 0.299 673 V C -2.292 173.739 176.094 -0.105 0.000 1.035 673 V CA -3.545 58.599 62.300 -0.260 0.000 0.889 673 V CB 2.802 34.373 31.823 -0.420 0.000 0.988 673 V HN 0.818 8.770 8.190 -0.397 0.000 0.440 674 P HA 0.181 nan 4.420 nan 0.000 0.271 674 P C -0.721 176.662 177.300 0.137 0.000 1.218 674 P CA -0.733 62.393 63.100 0.043 0.000 0.780 674 P CB 0.502 32.202 31.700 -0.000 0.000 0.901 675 T N 4.922 119.519 114.554 0.072 0.000 4.098 675 T HA 0.152 nan 4.350 nan 0.000 0.291 675 T C -1.578 172.947 174.700 -0.291 0.000 1.440 675 T CA 0.571 62.571 62.100 -0.166 0.000 1.164 675 T CB -1.302 67.439 68.868 -0.213 0.000 1.313 675 T HN 0.065 8.503 8.240 0.063 -0.161 0.951 676 V N 3.195 122.941 119.914 -0.281 0.000 2.623 676 V HA 0.572 nan 4.120 nan 0.000 0.304 676 V C -1.228 174.608 176.094 -0.431 0.000 1.054 676 V CA -1.329 60.798 62.300 -0.287 0.000 0.882 676 V CB 3.638 35.408 31.823 -0.088 0.000 1.002 676 V HN 0.016 8.041 8.190 -0.192 0.049 0.424 677 F N 6.943 126.545 119.950 -0.581 0.000 2.602 677 F HA -0.084 nan 4.527 nan 0.000 0.367 677 F C 1.036 176.395 175.800 -0.734 0.000 1.126 677 F CA 2.654 60.041 58.000 -1.022 0.000 1.321 677 F CB -0.189 37.834 39.000 -1.628 0.000 1.094 677 F HN 0.337 8.499 8.300 -0.674 -0.266 0.594 678 Y N -1.279 119.224 120.300 0.339 0.000 2.749 678 Y HA -0.673 nan 4.550 nan 0.000 0.482 678 Y C 1.221 177.232 175.900 0.184 0.000 1.210 678 Y CA 2.882 61.169 58.100 0.312 0.000 2.729 678 Y CB -2.452 36.117 38.460 0.181 0.000 0.974 678 Y HN 0.468 8.947 8.280 0.332 0.000 0.548 679 K N 0.108 120.644 120.400 0.228 0.000 2.057 679 K HA -0.405 nan 4.320 nan 0.000 0.207 679 K C 1.707 178.363 176.600 0.093 0.000 1.049 679 K CA 3.137 59.504 56.287 0.133 0.000 0.931 679 K CB 0.067 32.622 32.500 0.091 0.000 0.714 679 K HN -0.294 8.021 8.250 0.215 0.064 0.440 680 S N -0.714 115.033 115.700 0.080 0.000 2.392 680 S HA -0.340 nan 4.470 nan 0.000 0.232 680 S C 2.031 176.675 174.600 0.074 0.000 1.041 680 S CA 3.476 61.723 58.200 0.077 0.000 1.026 680 S CB -0.494 62.791 63.200 0.142 0.000 0.845 680 S HN -0.269 8.069 8.310 0.047 0.000 0.465 681 L N 1.170 122.463 121.223 0.116 0.000 2.109 681 L HA -0.129 nan 4.340 nan 0.000 0.207 681 L C 1.473 178.386 176.870 0.071 0.000 1.086 681 L CA 2.263 57.152 54.840 0.082 0.000 0.760 681 L CB -1.039 41.077 42.059 0.095 0.000 0.910 681 L HN -0.650 7.654 8.230 0.173 0.030 0.437 682 A N 0.160 123.031 122.820 0.085 0.000 1.898 682 A HA -0.263 nan 4.320 nan 0.000 0.216 682 A C 2.462 180.067 177.584 0.036 0.000 1.181 682 A CA 3.309 55.385 52.037 0.065 0.000 0.620 682 A CB -1.027 18.017 19.000 0.074 0.000 0.819 682 A HN -0.607 7.524 8.150 0.112 0.086 0.442 683 V N -0.310 119.617 119.914 0.023 0.000 2.343 683 V HA -0.380 nan 4.120 nan 0.000 0.247 683 V C 1.840 177.926 176.094 -0.013 0.000 1.051 683 V CA 4.157 66.454 62.300 -0.006 0.000 1.036 683 V CB -0.871 30.934 31.823 -0.030 0.000 0.654 683 V HN -0.230 7.980 8.190 0.034 0.000 0.451 684 L N -0.577 120.640 121.223 -0.011 0.000 2.056 684 L HA -0.356 nan 4.340 nan 0.000 0.207 684 L C 1.556 178.424 176.870 -0.003 0.000 1.078 684 L CA 3.411 58.240 54.840 -0.018 0.000 0.749 684 L CB -0.258 41.791 42.059 -0.017 0.000 0.901 684 L HN -0.298 7.858 8.230 0.000 0.074 0.433 685 R N -1.291 119.221 120.500 0.019 0.000 2.103 685 R HA -0.469 nan 4.340 nan 0.000 0.242 685 R C 2.433 178.741 176.300 0.013 0.000 1.142 685 R CA 3.928 60.047 56.100 0.032 0.000 0.960 685 R CB -0.446 29.887 30.300 0.055 0.000 0.858 685 R HN 0.027 8.314 8.270 0.028 0.000 0.439 686 E N -1.290 118.914 120.200 0.007 0.000 2.077 686 E HA -0.278 nan 4.350 nan 0.000 0.193 686 E C 2.194 178.785 176.600 -0.014 0.000 0.989 686 E CA 2.642 59.038 56.400 -0.007 0.000 0.800 686 E CB -0.552 29.143 29.700 -0.009 0.000 0.746 686 E HN -0.348 8.019 8.360 0.012 0.000 0.452 687 A N -0.491 122.333 122.820 0.007 0.000 1.969 687 A HA -0.190 nan 4.320 nan 0.000 0.218 687 A C 2.363 179.983 177.584 0.060 0.000 1.169 687 A CA 3.000 55.076 52.037 0.066 0.000 0.635 687 A CB -0.756 18.289 19.000 0.075 0.000 0.810 687 A HN -0.274 7.792 8.150 0.003 0.086 0.445 688 I N -1.753 118.811 120.570 -0.011 0.000 2.252 688 I HA -0.599 nan 4.170 nan 0.000 0.245 688 I C 1.987 178.063 176.117 -0.067 0.000 1.102 688 I CA 3.882 65.138 61.300 -0.074 0.000 1.385 688 I CB -0.266 37.623 38.000 -0.186 0.000 1.064 688 I HN 0.079 8.183 8.210 -0.017 0.096 0.414 689 K N -0.344 120.029 120.400 -0.045 0.000 2.002 689 K HA -0.281 nan 4.320 nan 0.000 0.209 689 K C 1.783 178.349 176.600 -0.057 0.000 1.048 689 K CA 2.768 59.037 56.287 -0.031 0.000 0.930 689 K CB -0.521 31.969 32.500 -0.017 0.000 0.714 689 K HN -0.350 7.880 8.250 -0.033 0.000 0.438 690 K N -1.514 118.823 120.400 -0.105 0.000 2.057 690 K HA -0.265 nan 4.320 nan 0.000 0.207 690 K C 1.784 178.223 176.600 -0.269 0.000 1.049 690 K CA 2.812 58.971 56.287 -0.214 0.000 0.931 690 K CB 0.343 32.653 32.500 -0.317 0.000 0.714 690 K HN -0.333 7.864 8.250 -0.088 0.000 0.440 691 H N -4.307 114.747 119.070 -0.025 0.000 2.595 691 H HA 0.161 nan 4.556 nan 0.000 0.265 691 H C -0.424 174.892 175.328 -0.020 0.000 0.953 691 H CA 0.628 56.663 56.048 -0.022 0.000 1.197 691 H CB 1.603 31.349 29.762 -0.027 0.000 1.438 691 H HN -0.443 7.806 8.280 -0.051 0.000 0.531 692 Q N -3.558 116.276 119.800 0.056 0.000 2.443 692 Q HA -0.270 nan 4.340 nan 0.000 0.337 692 Q C -2.137 173.898 176.000 0.059 0.000 1.401 692 Q CA 0.328 56.158 55.803 0.046 0.000 0.943 692 Q CB -1.957 26.808 28.738 0.044 0.000 1.177 692 Q HN -0.169 8.112 8.270 0.019 0.000 0.394 693 P HA 0.173 nan 4.420 nan 0.000 0.277 693 P C -1.204 176.099 177.300 0.004 0.000 1.240 693 P CA -0.703 62.402 63.100 0.008 0.000 0.798 693 P CB 0.694 32.377 31.700 -0.029 0.000 0.979 694 D N -0.750 119.656 120.400 0.009 0.000 2.271 694 D HA 0.147 nan 4.640 nan 0.000 0.206 694 D C 0.010 176.289 176.300 -0.034 0.000 0.967 694 D CA 2.585 56.594 54.000 0.015 0.000 0.867 694 D CB 1.918 42.738 40.800 0.033 0.000 0.960 694 D HN 0.201 8.574 8.370 0.005 0.000 0.509 695 I N -2.437 118.107 120.570 -0.043 0.000 2.619 695 I HA 0.532 nan 4.170 nan 0.000 0.292 695 I C -2.293 173.784 176.117 -0.067 0.000 1.100 695 I CA -0.402 60.867 61.300 -0.051 0.000 1.043 695 I CB 4.272 42.250 38.000 -0.037 0.000 1.239 695 I HN -0.688 7.498 8.210 -0.039 0.000 0.420 696 I N 4.976 125.503 120.570 -0.072 0.000 2.498 696 I HA 0.675 nan 4.170 nan 0.000 0.290 696 I C -1.499 174.563 176.117 -0.091 0.000 1.032 696 I CA -1.001 60.249 61.300 -0.083 0.000 1.073 696 I CB 2.830 40.783 38.000 -0.079 0.000 1.251 696 I HN 0.583 8.755 8.210 -0.063 0.000 0.426 697 I N 5.950 126.446 120.570 -0.124 0.000 2.439 697 I HA 0.387 nan 4.170 nan 0.000 0.283 697 I C -1.345 174.626 176.117 -0.244 0.000 1.023 697 I CA -1.451 59.746 61.300 -0.172 0.000 1.100 697 I CB 2.539 40.445 38.000 -0.157 0.000 1.238 697 I HN 0.652 8.787 8.210 -0.125 0.000 0.445 698 C N 8.589 127.687 119.300 -0.337 0.000 2.388 698 C HA 0.596 nan 4.460 nan 0.000 0.362 698 C C -1.197 173.235 174.990 -0.930 0.000 1.266 698 C CA -0.494 58.240 59.018 -0.473 0.000 2.028 698 C CB 0.191 27.778 27.740 -0.256 0.000 2.440 698 C HN 0.469 8.515 8.230 -0.305 0.000 0.547 699 V N 3.237 122.723 119.914 -0.713 0.000 2.735 699 V HA 0.732 nan 4.120 nan 0.000 0.310 699 V C -1.566 174.371 176.094 -0.261 0.000 1.061 699 V CA -1.486 60.454 62.300 -0.599 0.000 0.913 699 V CB 3.312 34.984 31.823 -0.250 0.000 1.005 699 V HN 0.001 7.897 8.190 -0.491 0.000 0.428 700 G N 2.718 111.499 108.800 -0.032 0.000 2.695 700 G HA2 0.578 nan 3.960 nan 0.000 0.290 700 G HA3 0.578 nan 3.960 nan 0.000 0.290 700 G C -3.254 171.955 174.900 0.515 0.000 1.410 700 G CA -1.268 44.140 45.100 0.514 0.000 0.844 700 G HN -0.048 8.119 8.290 -0.204 0.000 0.478 701 Q N 0.415 120.512 119.800 0.494 0.000 2.256 701 Q HA 0.388 nan 4.340 nan 0.000 0.254 701 Q C -1.300 174.849 176.000 0.249 0.000 0.916 701 Q CA -1.107 54.903 55.803 0.346 0.000 0.932 701 Q CB 1.574 30.500 28.738 0.313 0.000 1.207 701 Q HN 0.390 8.967 8.270 0.512 0.000 0.426 702 A N 7.380 130.197 122.820 -0.005 0.000 2.644 702 A HA 0.418 nan 4.320 nan 0.000 0.343 702 A C -1.286 176.080 177.584 -0.365 0.000 1.324 702 A CA -1.605 50.266 52.037 -0.276 0.000 0.846 702 A CB 0.927 19.626 19.000 -0.502 0.000 1.128 702 A HN 1.063 9.113 8.150 0.008 0.105 0.484 703 G N 0.628 109.100 108.800 -0.547 0.000 2.299 703 G HA2 -0.136 nan 3.960 nan 0.000 0.256 703 G HA3 -0.136 nan 3.960 nan 0.000 0.256 703 G C 0.050 174.574 174.900 -0.627 0.000 1.259 703 G CA 0.519 44.859 45.100 -1.267 0.000 0.943 703 G HN 0.326 8.415 8.290 -0.336 0.000 0.479 704 G N 4.673 113.193 108.800 -0.467 0.000 2.316 704 G HA2 -0.211 nan 3.960 nan 0.000 0.203 704 G HA3 -0.211 nan 3.960 nan 0.000 0.203 704 G C -0.055 174.787 174.900 -0.096 0.000 0.999 704 G CA -0.324 44.695 45.100 -0.135 0.000 0.649 704 G HN 0.191 8.136 8.290 -0.575 0.000 0.489 705 R N 0.551 120.970 120.500 -0.134 0.000 2.577 705 R HA 0.209 nan 4.340 nan 0.000 0.269 705 R C -0.195 176.083 176.300 -0.037 0.000 1.084 705 R CA -0.905 55.154 56.100 -0.069 0.000 1.163 705 R CB 0.915 31.173 30.300 -0.070 0.000 1.100 705 R HN -0.416 7.670 8.270 -0.215 0.055 0.547 706 M N -1.744 117.848 119.600 -0.014 0.000 2.306 706 M HA 0.062 nan 4.480 nan 0.000 0.292 706 M C -0.688 175.610 176.300 -0.003 0.000 1.018 706 M CA 0.644 55.943 55.300 -0.003 0.000 1.007 706 M CB 0.788 33.389 32.600 0.001 0.000 1.510 706 M HN 0.170 8.453 8.290 -0.012 0.000 0.537 707 Q N -3.351 116.449 119.800 -0.000 0.000 2.495 707 Q HA 0.263 nan 4.340 nan 0.000 0.287 707 Q C -1.191 174.818 176.000 0.015 0.000 1.078 707 Q CA -1.710 54.095 55.803 0.004 0.000 0.793 707 Q CB 4.504 33.247 28.738 0.008 0.000 1.459 707 Q HN -0.765 7.504 8.270 -0.002 0.000 0.422 708 I N 2.129 122.709 120.570 0.016 0.000 2.533 708 I HA -0.063 nan 4.170 nan 0.000 0.284 708 I C -0.685 175.451 176.117 0.032 0.000 1.109 708 I CA -0.292 61.025 61.300 0.027 0.000 1.412 708 I CB -0.908 37.102 38.000 0.016 0.000 1.396 708 I HN 0.621 8.737 8.210 0.008 0.099 0.543 709 T N 5.137 119.727 114.554 0.060 0.000 2.991 709 T HA 0.572 nan 4.350 nan 0.000 0.347 709 T C -2.255 172.485 174.700 0.067 0.000 1.122 709 T CA -3.455 58.681 62.100 0.060 0.000 1.062 709 T CB 0.148 69.062 68.868 0.077 0.000 1.043 709 T HN 0.769 9.062 8.240 0.089 0.000 0.491 710 P HA -0.095 nan 4.420 nan 0.000 0.262 710 P C -1.117 176.181 177.300 -0.004 0.000 1.182 710 P CA -0.174 62.917 63.100 -0.015 0.000 0.761 710 P CB 0.053 31.734 31.700 -0.033 0.000 0.795 711 E N 3.328 123.530 120.200 0.003 0.000 2.259 711 E HA 0.235 nan 4.350 nan 0.000 0.281 711 E C -0.081 176.633 176.600 0.190 0.000 1.027 711 E CA -0.991 55.462 56.400 0.088 0.000 0.838 711 E CB 0.251 30.017 29.700 0.111 0.000 1.066 711 E HN -0.326 7.994 8.360 -0.067 0.000 0.401 712 R N 5.054 125.647 120.500 0.155 0.000 2.161 712 R HA -0.021 nan 4.340 nan 0.000 0.213 712 R C -1.189 175.443 176.300 0.555 0.000 1.055 712 R CA 1.258 57.530 56.100 0.286 0.000 0.996 712 R CB 0.933 31.335 30.300 0.169 0.000 0.901 712 R HN 0.434 8.697 8.270 -0.011 0.000 0.456 713 V N -6.755 113.444 119.914 0.476 0.000 2.808 713 V HA 0.496 nan 4.120 nan 0.000 0.308 713 V C -2.311 173.755 176.094 -0.046 0.000 1.099 713 V CA -2.623 59.797 62.300 0.200 0.000 0.920 713 V CB 3.049 34.931 31.823 0.098 0.000 1.014 713 V HN -0.696 7.785 8.190 0.486 0.000 0.425 714 A N 3.932 126.460 122.820 -0.488 0.000 2.325 714 A HA 0.914 nan 4.320 nan 0.000 0.333 714 A C -2.471 175.061 177.584 -0.087 0.000 1.155 714 A CA -2.579 49.132 52.037 -0.544 0.000 0.814 714 A CB 2.765 21.131 19.000 -1.057 0.000 1.206 714 A HN 0.661 8.561 8.150 -0.416 0.000 0.482 715 I N -0.185 120.370 120.570 -0.025 0.000 2.608 715 I HA 0.204 nan 4.170 nan 0.000 0.295 715 I C -1.323 174.596 176.117 -0.331 0.000 1.049 715 I CA -1.532 59.704 61.300 -0.107 0.000 1.063 715 I CB 4.564 42.522 38.000 -0.071 0.000 1.248 715 I HN -0.197 8.238 8.210 -0.022 -0.238 0.424 716 N N 7.209 125.596 118.700 -0.522 0.000 3.254 716 N HA 0.094 nan 4.740 nan 0.000 0.308 716 N C -1.703 173.561 175.510 -0.409 0.000 1.281 716 N CA -0.480 52.059 53.050 -0.853 0.000 1.212 716 N CB -0.878 37.186 38.487 -0.704 0.000 1.478 716 N HN 0.375 8.554 8.380 -0.335 0.000 0.548 717 L N 0.202 121.268 121.223 -0.263 0.000 2.526 717 L HA 0.236 nan 4.340 nan 0.000 0.263 717 L C -2.256 174.593 176.870 -0.035 0.000 0.943 717 L CA -0.418 54.348 54.840 -0.123 0.000 0.859 717 L CB 3.868 45.872 42.059 -0.091 0.000 1.313 717 L HN -0.349 7.679 8.230 -0.266 0.042 0.406 718 N N 4.476 123.152 118.700 -0.039 0.000 2.446 718 N HA 0.334 nan 4.740 nan 0.000 0.265 718 N C -2.346 173.098 175.510 -0.110 0.000 0.975 718 N CA -0.437 52.569 53.050 -0.075 0.000 0.928 718 N CB 2.052 40.346 38.487 -0.320 0.000 1.160 718 N HN 0.750 9.089 8.380 -0.067 0.000 0.495 719 E N 4.900 125.091 120.200 -0.015 0.000 2.642 719 E HA 0.266 nan 4.350 nan 0.000 0.284 719 E C -2.123 174.536 176.600 0.098 0.000 1.039 719 E CA -0.688 55.713 56.400 0.002 0.000 0.777 719 E CB 1.759 31.467 29.700 0.013 0.000 1.473 719 E HN 0.483 8.895 8.360 0.087 0.000 0.388 720 A N 6.483 129.353 122.820 0.084 0.000 2.279 720 A HA 0.385 nan 4.320 nan 0.000 0.306 720 A C -0.373 177.289 177.584 0.129 0.000 1.300 720 A CA -0.892 51.296 52.037 0.251 0.000 0.925 720 A CB 0.738 19.907 19.000 0.282 0.000 1.152 720 A HN 0.837 8.973 8.150 -0.022 0.000 0.544 721 R N 4.201 124.745 120.500 0.072 0.000 2.115 721 R HA -0.109 nan 4.340 nan 0.000 0.226 721 R C 0.286 176.585 176.300 -0.001 0.000 1.100 721 R CA 1.423 57.524 56.100 0.000 0.000 0.980 721 R CB 0.034 30.302 30.300 -0.053 0.000 0.875 721 R HN 0.703 9.022 8.270 0.081 0.000 0.445 722 I N -1.991 118.578 120.570 -0.001 0.000 2.828 722 I HA 0.337 nan 4.170 nan 0.000 0.302 722 I C -2.715 173.522 176.117 0.200 0.000 1.101 722 I CA -3.598 57.720 61.300 0.030 0.000 1.031 722 I CB 2.446 40.388 38.000 -0.097 0.000 1.231 722 I HN -0.636 7.547 8.210 0.016 0.036 0.427 723 P HA 0.174 nan 4.420 nan 0.000 0.272 723 P C -1.070 176.424 177.300 0.323 0.000 1.223 723 P CA -0.545 62.699 63.100 0.238 0.000 0.784 723 P CB 0.796 32.583 31.700 0.144 0.000 0.923 724 D N -0.364 120.203 120.400 0.278 0.000 2.398 724 D HA -0.088 nan 4.640 nan 0.000 0.264 724 D C 1.707 178.073 176.300 0.111 0.000 1.263 724 D CA -0.796 53.284 54.000 0.133 0.000 1.037 724 D CB 0.578 41.288 40.800 -0.150 0.000 1.101 724 D HN 0.186 8.720 8.370 0.273 0.000 0.551 725 N N -1.487 117.244 118.700 0.052 0.000 2.443 725 N HA -0.212 nan 4.740 nan 0.000 0.184 725 N C 1.110 176.658 175.510 0.063 0.000 1.037 725 N CA 2.214 55.309 53.050 0.075 0.000 0.896 725 N CB 0.359 38.882 38.487 0.061 0.000 0.959 725 N HN 0.036 8.402 8.380 -0.023 0.000 0.442 726 E N -2.643 117.589 120.200 0.054 0.000 2.569 726 E HA 0.141 nan 4.350 nan 0.000 0.205 726 E C -0.018 176.627 176.600 0.074 0.000 1.006 726 E CA -0.644 55.793 56.400 0.061 0.000 0.985 726 E CB 0.011 29.746 29.700 0.058 0.000 1.060 726 E HN -0.580 7.999 8.360 0.039 -0.196 0.460 727 G N -0.288 108.564 108.800 0.086 0.000 2.179 727 G HA2 -0.464 nan 3.960 nan 0.000 0.260 727 G HA3 -0.464 nan 3.960 nan 0.000 0.260 727 G C -0.471 174.486 174.900 0.096 0.000 0.977 727 G CA 0.357 45.509 45.100 0.087 0.000 0.641 727 G HN 0.033 8.313 8.290 0.091 0.065 0.533 728 N N 1.968 120.737 118.700 0.115 0.000 2.497 728 N HA -0.135 nan 4.740 nan 0.000 0.271 728 N C -1.469 174.099 175.510 0.097 0.000 1.142 728 N CA 0.495 53.611 53.050 0.110 0.000 0.965 728 N CB 0.730 39.300 38.487 0.139 0.000 1.077 728 N HN -0.303 8.366 8.380 0.116 -0.219 0.462 729 Q N 2.645 122.461 119.800 0.027 0.000 3.300 729 Q HA 0.401 nan 4.340 nan 0.000 0.271 729 Q C -2.400 173.540 176.000 -0.101 0.000 0.926 729 Q CA -3.254 52.554 55.803 0.009 0.000 0.788 729 Q CB 1.811 30.583 28.738 0.057 0.000 1.385 729 Q HN 0.264 8.548 8.270 0.023 0.000 0.424 730 P HA 0.021 nan 4.420 nan 0.000 0.268 730 P C -2.568 174.619 177.300 -0.187 0.000 1.204 730 P CA -0.028 62.912 63.100 -0.266 0.000 0.768 730 P CB 1.237 32.661 31.700 -0.459 0.000 0.842 731 V N 1.937 121.787 119.914 -0.108 0.000 2.483 731 V HA 0.141 nan 4.120 nan 0.000 0.297 731 V C 0.409 176.466 176.094 -0.062 0.000 1.027 731 V CA -0.521 61.739 62.300 -0.068 0.000 0.855 731 V CB 1.937 33.736 31.823 -0.039 0.000 0.995 731 V HN 0.153 8.287 8.190 -0.093 0.000 0.424 732 G N 6.277 115.043 108.800 -0.057 0.000 2.249 732 G HA2 -0.331 nan 3.960 nan 0.000 0.273 732 G HA3 -0.331 nan 3.960 nan 0.000 0.273 732 G C -0.997 173.868 174.900 -0.058 0.000 1.036 732 G CA 0.408 45.477 45.100 -0.051 0.000 0.824 732 G HN 0.265 8.625 8.290 -0.055 -0.103 0.504 733 E N -0.108 120.050 120.200 -0.071 0.000 2.191 733 E HA 0.247 nan 4.350 nan 0.000 0.278 733 E C -1.133 175.434 176.600 -0.055 0.000 0.972 733 E CA -1.683 54.681 56.400 -0.059 0.000 0.804 733 E CB 1.944 31.607 29.700 -0.063 0.000 1.110 733 E HN -0.733 7.575 8.360 -0.086 0.000 0.394 734 D N 5.910 126.281 120.400 -0.049 0.000 2.372 734 D HA 0.015 nan 4.640 nan 0.000 0.243 734 D C 0.415 176.699 176.300 -0.026 0.000 1.121 734 D CA 1.099 55.058 54.000 -0.069 0.000 0.898 734 D CB 0.528 41.294 40.800 -0.058 0.000 1.202 734 D HN 0.304 8.650 8.370 -0.041 0.000 0.428 735 I N 1.367 121.888 120.570 -0.081 0.000 2.296 735 I HA -0.100 nan 4.170 nan 0.000 0.242 735 I C 0.766 176.935 176.117 0.088 0.000 1.087 735 I CA 2.235 63.559 61.300 0.041 0.000 1.393 735 I CB 1.062 39.020 38.000 -0.069 0.000 1.093 735 I HN 0.141 8.483 8.210 -0.223 -0.266 0.421 736 S N -0.969 114.773 115.700 0.070 0.000 2.498 736 S HA 0.177 nan 4.470 nan 0.000 0.324 736 S C -1.228 173.403 174.600 0.053 0.000 1.071 736 S CA -1.676 56.603 58.200 0.131 0.000 1.113 736 S CB 1.053 64.426 63.200 0.287 0.000 0.976 736 S HN -0.239 8.407 8.310 -0.062 -0.372 0.462 737 Q N 9.415 129.235 119.800 0.034 0.000 2.244 737 Q HA -0.125 nan 4.340 nan 0.000 0.278 737 Q C 0.974 176.981 176.000 0.012 0.000 1.093 737 Q CA 1.196 57.003 55.803 0.008 0.000 0.916 737 Q CB -0.456 28.284 28.738 0.004 0.000 1.159 737 Q HN 0.798 9.095 8.270 0.044 0.000 0.384 738 G N 2.826 111.625 108.800 -0.003 0.000 2.179 738 G HA2 -0.369 nan 3.960 nan 0.000 0.260 738 G HA3 -0.369 nan 3.960 nan 0.000 0.260 738 G C -0.397 174.507 174.900 0.007 0.000 0.977 738 G CA -0.452 44.646 45.100 -0.003 0.000 0.641 738 G HN 0.285 8.565 8.290 -0.016 0.000 0.533 739 G N 1.206 110.027 108.800 0.036 0.000 2.599 739 G HA2 0.126 nan 3.960 nan 0.000 0.264 739 G HA3 0.126 nan 3.960 nan 0.000 0.264 739 G C -2.020 172.874 174.900 -0.011 0.000 1.200 739 G CA -0.961 44.181 45.100 0.071 0.000 0.896 739 G HN -0.382 7.770 8.290 0.037 0.160 0.536 740 P HA -0.034 nan 4.420 nan 0.000 0.271 740 P C -0.873 176.334 177.300 -0.155 0.000 1.233 740 P CA -0.570 62.404 63.100 -0.210 0.000 0.789 740 P CB 1.135 32.584 31.700 -0.419 0.000 0.951 741 A N -1.431 121.286 122.820 -0.172 0.000 1.969 741 A HA -0.179 nan 4.320 nan 0.000 0.218 741 A C -0.716 176.770 177.584 -0.164 0.000 1.169 741 A CA 1.893 53.832 52.037 -0.163 0.000 0.635 741 A CB 0.063 18.976 19.000 -0.146 0.000 0.810 741 A HN 0.360 8.401 8.150 -0.182 0.000 0.445 742 A N -6.567 116.122 122.820 -0.217 0.000 2.587 742 A HA 0.641 nan 4.320 nan 0.000 0.293 742 A C -1.862 175.479 177.584 -0.405 0.000 1.087 742 A CA -0.227 51.675 52.037 -0.224 0.000 0.692 742 A CB 2.243 21.029 19.000 -0.357 0.000 1.291 742 A HN -0.750 7.207 8.150 -0.290 0.019 0.407 743 Y N -1.231 118.901 120.300 -0.281 0.000 2.425 743 Y HA 0.239 nan 4.550 nan 0.000 0.344 743 Y C -1.318 174.405 175.900 -0.296 0.000 0.969 743 Y CA -0.871 57.030 58.100 -0.331 0.000 1.052 743 Y CB 3.715 41.941 38.460 -0.391 0.000 1.215 743 Y HN 0.143 8.365 8.280 -0.097 0.000 0.451 744 W N 1.657 123.033 121.300 0.127 0.000 2.161 744 W HA 0.041 nan 4.660 nan 0.000 0.344 744 W C -0.062 176.549 176.519 0.153 0.000 1.262 744 W CA -0.410 57.006 57.345 0.118 0.000 1.270 744 W CB 0.849 30.377 29.460 0.113 0.000 1.126 744 W HN -0.018 8.271 8.180 0.181 0.000 0.598 745 T N 1.027 115.907 114.554 0.542 0.000 2.855 745 T HA 0.094 nan 4.350 nan 0.000 0.314 745 T C 0.761 175.624 174.700 0.271 0.000 1.077 745 T CA 0.850 63.224 62.100 0.457 0.000 1.095 745 T CB 0.521 69.619 68.868 0.383 0.000 0.987 745 T HN 0.102 8.710 8.240 0.613 0.000 0.546 746 G N 3.358 112.271 108.800 0.188 0.000 3.233 746 G HA2 0.394 nan 3.960 nan 0.000 0.234 746 G HA3 0.394 nan 3.960 nan 0.000 0.234 746 G C -0.913 174.028 174.900 0.069 0.000 1.137 746 G CA -0.459 44.706 45.100 0.108 0.000 0.763 746 G HN 0.251 8.662 8.290 0.202 0.000 0.549 747 L N 0.362 121.625 121.223 0.068 0.000 2.421 747 L HA 0.278 nan 4.340 nan 0.000 0.263 747 L C -1.386 175.497 176.870 0.022 0.000 1.122 747 L CA -2.983 51.876 54.840 0.031 0.000 0.804 747 L CB 0.412 42.476 42.059 0.008 0.000 1.150 747 L HN -0.650 7.578 8.230 0.101 0.063 0.457 748 P HA 0.250 nan 4.420 nan 0.000 0.225 748 P C 0.007 177.295 177.300 -0.020 0.000 1.813 748 P CA -0.479 62.617 63.100 -0.008 0.000 1.013 748 P CB -2.020 29.675 31.700 -0.007 0.000 1.961 749 I N -3.746 116.815 120.570 -0.015 0.000 2.493 749 I HA -0.334 nan 4.170 nan 0.000 0.254 749 I C 1.128 177.227 176.117 -0.029 0.000 1.160 749 I CA 3.306 64.593 61.300 -0.022 0.000 1.445 749 I CB -0.479 37.510 38.000 -0.020 0.000 1.086 749 I HN -0.119 8.054 8.210 -0.005 0.034 0.433 750 K N 0.172 120.552 120.400 -0.032 0.000 2.155 750 K HA -0.283 nan 4.320 nan 0.000 0.203 750 K C 2.356 178.931 176.600 -0.041 0.000 1.052 750 K CA 3.311 59.580 56.287 -0.030 0.000 0.948 750 K CB -0.432 32.051 32.500 -0.027 0.000 0.728 750 K HN -0.421 8.151 8.250 -0.032 -0.342 0.448 751 R N 0.240 120.704 120.500 -0.061 0.000 2.062 751 R HA -0.224 nan 4.340 nan 0.000 0.229 751 R C 2.291 178.556 176.300 -0.058 0.000 1.128 751 R CA 3.271 59.318 56.100 -0.090 0.000 0.960 751 R CB -0.155 30.055 30.300 -0.150 0.000 0.855 751 R HN -0.437 7.930 8.270 -0.058 -0.131 0.432 752 I N -0.238 120.308 120.570 -0.039 0.000 2.208 752 I HA -0.520 nan 4.170 nan 0.000 0.245 752 I C 1.675 177.780 176.117 -0.019 0.000 1.097 752 I CA 4.445 65.731 61.300 -0.023 0.000 1.363 752 I CB -0.143 37.844 38.000 -0.022 0.000 1.051 752 I HN -0.128 8.057 8.210 -0.040 0.000 0.413 753 V N -0.214 119.688 119.914 -0.020 0.000 2.343 753 V HA -0.493 nan 4.120 nan 0.000 0.247 753 V C 2.199 178.286 176.094 -0.011 0.000 1.051 753 V CA 4.764 67.056 62.300 -0.013 0.000 1.036 753 V CB -0.916 30.900 31.823 -0.011 0.000 0.654 753 V HN -0.092 8.083 8.190 -0.025 0.000 0.451 754 E N -1.951 118.238 120.200 -0.017 0.000 2.150 754 E HA -0.282 nan 4.350 nan 0.000 0.193 754 E C 2.808 179.402 176.600 -0.011 0.000 0.985 754 E CA 2.883 59.274 56.400 -0.015 0.000 0.814 754 E CB -0.803 28.883 29.700 -0.023 0.000 0.752 754 E HN -0.345 8.000 8.360 -0.024 0.000 0.466 755 E N -0.384 119.809 120.200 -0.012 0.000 2.072 755 E HA -0.198 nan 4.350 nan 0.000 0.190 755 E C 2.705 179.307 176.600 0.004 0.000 0.982 755 E CA 2.237 58.636 56.400 -0.001 0.000 0.803 755 E CB -0.245 29.457 29.700 0.003 0.000 0.755 755 E HN -0.213 8.136 8.360 -0.019 0.000 0.453 756 I N -0.002 120.570 120.570 0.002 0.000 2.226 756 I HA -0.493 nan 4.170 nan 0.000 0.245 756 I C 2.019 178.142 176.117 0.009 0.000 1.100 756 I CA 3.982 65.287 61.300 0.008 0.000 1.374 756 I CB -0.231 37.772 38.000 0.005 0.000 1.057 756 I HN 0.056 8.264 8.210 -0.002 0.000 0.413 757 K N -0.771 119.631 120.400 0.003 0.000 2.148 757 K HA -0.278 nan 4.320 nan 0.000 0.204 757 K C 2.820 179.423 176.600 0.005 0.000 1.050 757 K CA 3.261 59.549 56.287 0.002 0.000 0.942 757 K CB -0.375 32.125 32.500 -0.001 0.000 0.724 757 K HN -0.357 7.893 8.250 0.000 0.000 0.446 758 K N -0.441 119.962 120.400 0.006 0.000 2.211 758 K HA -0.241 nan 4.320 nan 0.000 0.204 758 K C 1.180 177.788 176.600 0.013 0.000 1.047 758 K CA 2.505 58.797 56.287 0.008 0.000 0.935 758 K CB -0.123 32.381 32.500 0.007 0.000 0.728 758 K HN -0.334 7.838 8.250 0.004 0.080 0.452 759 E N -3.106 117.105 120.200 0.018 0.000 2.437 759 E HA 0.118 nan 4.350 nan 0.000 0.189 759 E C -0.079 176.545 176.600 0.041 0.000 1.054 759 E CA -1.126 55.291 56.400 0.029 0.000 0.874 759 E CB -0.209 29.511 29.700 0.033 0.000 1.011 759 E HN -0.672 7.565 8.360 0.017 0.133 0.474 760 G N -1.398 107.416 108.800 0.024 0.000 2.136 760 G HA2 -0.366 nan 3.960 nan 0.000 0.242 760 G HA3 -0.366 nan 3.960 nan 0.000 0.242 760 G C -0.925 173.968 174.900 -0.011 0.000 0.989 760 G CA 0.687 45.796 45.100 0.014 0.000 0.682 760 G HN -0.106 7.997 8.290 0.016 0.196 0.522 761 I N -0.701 119.866 120.570 -0.005 0.000 2.474 761 I HA 0.478 nan 4.170 nan 0.000 0.294 761 I C -2.904 173.193 176.117 -0.033 0.000 1.005 761 I CA -3.608 57.665 61.300 -0.046 0.000 1.113 761 I CB 2.253 40.260 38.000 0.012 0.000 1.289 761 I HN -0.594 7.623 8.210 0.012 0.000 0.436 762 P HA 0.081 nan 4.420 nan 0.000 0.271 762 P C -2.135 175.160 177.300 -0.010 0.000 1.216 762 P CA -0.176 62.909 63.100 -0.025 0.000 0.776 762 P CB 0.456 32.138 31.700 -0.030 0.000 0.881 763 A N 1.711 124.530 122.820 -0.002 0.000 2.594 763 A HA 0.776 nan 4.320 nan 0.000 0.295 763 A C -2.699 174.890 177.584 0.008 0.000 1.071 763 A CA -0.605 51.434 52.037 0.004 0.000 0.685 763 A CB 3.656 22.657 19.000 0.001 0.000 1.285 763 A HN -0.093 8.055 8.150 -0.002 0.000 0.405 764 A N -0.350 122.477 122.820 0.011 0.000 2.594 764 A HA 0.330 nan 4.320 nan 0.000 0.296 764 A C -2.504 175.081 177.584 0.002 0.000 1.061 764 A CA -0.782 51.265 52.037 0.016 0.000 0.689 764 A CB 3.056 22.075 19.000 0.032 0.000 1.280 764 A HN -0.075 8.081 8.150 0.011 0.000 0.406 765 V N -1.101 118.802 119.914 -0.019 0.000 2.583 765 V HA 0.253 nan 4.120 nan 0.000 0.287 765 V C -0.768 175.238 176.094 -0.146 0.000 1.051 765 V CA -0.845 61.388 62.300 -0.112 0.000 1.010 765 V CB 0.487 32.197 31.823 -0.188 0.000 0.988 765 V HN 0.226 8.421 8.190 0.009 0.000 0.478 766 S N 6.321 121.928 115.700 -0.155 0.000 2.565 766 S HA 0.305 nan 4.470 nan 0.000 0.290 766 S C -0.426 174.034 174.600 -0.234 0.000 1.150 766 S CA -0.984 57.177 58.200 -0.065 0.000 1.058 766 S CB 2.533 65.771 63.200 0.065 0.000 1.032 766 S HN 0.026 8.266 8.310 -0.117 0.000 0.510 767 Y N 2.014 122.404 120.300 0.150 0.000 2.584 767 Y HA 0.211 nan 4.550 nan 0.000 0.254 767 Y C -0.365 175.629 175.900 0.156 0.000 1.177 767 Y CA -0.833 57.370 58.100 0.173 0.000 1.216 767 Y CB 0.803 39.354 38.460 0.151 0.000 1.172 767 Y HN 0.170 8.645 8.280 0.325 0.000 0.529 768 T N -1.190 113.509 114.554 0.242 0.000 2.971 768 T HA 0.314 nan 4.350 nan 0.000 0.304 768 T C -1.976 172.840 174.700 0.195 0.000 1.038 768 T CA -1.107 61.108 62.100 0.191 0.000 1.007 768 T CB 1.667 70.621 68.868 0.142 0.000 1.055 768 T HN -0.754 7.615 8.240 0.215 0.000 0.451 769 A N 5.949 128.895 122.820 0.210 0.000 2.460 769 A HA 0.448 nan 4.320 nan 0.000 0.258 769 A C -0.835 176.868 177.584 0.199 0.000 1.300 769 A CA -0.886 51.299 52.037 0.247 0.000 0.913 769 A CB 0.726 19.842 19.000 0.192 0.000 1.031 769 A HN 0.691 8.961 8.150 0.200 0.000 0.512 770 G N -0.243 108.640 108.800 0.137 0.000 2.681 770 G HA2 -0.235 nan 3.960 nan 0.000 0.220 770 G HA3 -0.235 nan 3.960 nan 0.000 0.220 770 G C -0.674 174.295 174.900 0.115 0.000 1.353 770 G CA 0.237 45.406 45.100 0.114 0.000 0.872 770 G HN -0.599 7.688 8.290 0.127 0.079 0.557 771 T N -5.028 109.611 114.554 0.141 0.000 3.399 771 T HA 0.295 nan 4.350 nan 0.000 0.305 771 T C -0.930 173.931 174.700 0.269 0.000 0.983 771 T CA -0.998 61.192 62.100 0.150 0.000 0.967 771 T CB 0.365 69.293 68.868 0.100 0.000 1.186 771 T HN 0.143 8.479 8.240 0.160 0.000 0.504 772 F N 2.826 122.814 119.950 0.063 0.000 2.390 772 F HA 0.339 nan 4.527 nan 0.000 0.314 772 F C -0.129 175.580 175.800 -0.151 0.000 1.012 772 F CA -1.015 57.013 58.000 0.047 0.000 1.122 772 F CB 1.577 40.519 39.000 -0.098 0.000 1.829 772 F HN -0.642 7.824 8.300 0.275 0.000 0.557 773 V N 1.349 120.424 119.914 -1.397 0.000 2.490 773 V HA -0.319 nan 4.120 nan 0.000 0.250 773 V C 1.911 177.696 176.094 -0.515 0.000 1.061 773 V CA 3.653 65.186 62.300 -1.278 0.000 1.064 773 V CB -1.140 29.703 31.823 -1.633 0.000 0.670 773 V HN 0.339 6.894 8.190 -2.725 0.000 0.461 774 C N -1.364 117.693 119.300 -0.406 0.000 2.446 774 C HA -0.224 nan 4.460 nan 0.000 0.277 774 C C 2.282 177.082 174.990 -0.318 0.000 1.275 774 C CA 3.660 62.543 59.018 -0.225 0.000 1.727 774 C CB -1.586 26.096 27.740 -0.097 0.000 2.010 774 C HN 0.262 8.249 8.230 -0.372 0.020 0.486 775 N N -0.588 118.035 118.700 -0.130 0.000 2.270 775 N HA -0.282 nan 4.740 nan 0.000 0.181 775 N C 1.153 176.730 175.510 0.110 0.000 1.016 775 N CA 3.111 56.156 53.050 -0.009 0.000 0.870 775 N CB 0.024 38.552 38.487 0.067 0.000 0.979 775 N HN -0.434 7.912 8.380 -0.057 0.000 0.431 776 H N 1.897 120.976 119.070 0.015 0.000 2.290 776 H HA -0.299 nan 4.556 nan 0.000 0.298 776 H C 2.158 177.570 175.328 0.139 0.000 1.087 776 H CA 4.182 60.281 56.048 0.086 0.000 1.291 776 H CB 0.238 30.011 29.762 0.018 0.000 1.369 776 H HN -0.376 7.995 8.280 0.151 0.000 0.492 777 L N -1.111 120.218 121.223 0.177 0.000 2.093 777 L HA -0.349 nan 4.340 nan 0.000 0.208 777 L C 1.437 178.455 176.870 0.245 0.000 1.085 777 L CA 3.058 58.016 54.840 0.196 0.000 0.755 777 L CB -0.579 41.703 42.059 0.371 0.000 0.904 777 L HN -0.129 8.232 8.230 0.218 0.000 0.435 778 F N 0.171 120.145 119.950 0.041 0.000 2.075 778 F HA -0.413 nan 4.527 nan 0.000 0.297 778 F C 1.303 177.122 175.800 0.032 0.000 1.113 778 F CA 1.959 59.989 58.000 0.050 0.000 1.218 778 F CB -0.713 38.193 39.000 -0.156 0.000 0.984 778 F HN -0.446 7.906 8.300 0.208 0.073 0.472 779 Y N -0.164 120.093 120.300 -0.072 0.000 2.114 779 Y HA -0.490 nan 4.550 nan 0.000 0.284 779 Y C 2.008 177.852 175.900 -0.093 0.000 1.143 779 Y CA 4.182 62.202 58.100 -0.133 0.000 1.135 779 Y CB 0.168 38.584 38.460 -0.074 0.000 0.980 779 Y HN 0.423 8.823 8.280 0.200 0.000 0.499 780 G N -2.524 106.293 108.800 0.028 0.000 2.442 780 G HA2 -0.451 nan 3.960 nan 0.000 0.219 780 G HA3 -0.451 nan 3.960 nan 0.000 0.219 780 G C 0.718 175.553 174.900 -0.108 0.000 1.141 780 G CA 2.054 47.125 45.100 -0.049 0.000 0.763 780 G HN 0.102 8.449 8.290 0.094 0.000 0.554 781 L N 1.763 122.954 121.223 -0.054 0.000 2.017 781 L HA -0.183 nan 4.340 nan 0.000 0.208 781 L C 1.677 178.440 176.870 -0.177 0.000 1.073 781 L CA 3.293 58.108 54.840 -0.041 0.000 0.745 781 L CB 0.017 42.125 42.059 0.082 0.000 0.894 781 L HN 0.038 8.191 8.230 0.022 0.090 0.432 782 M N -2.848 116.548 119.600 -0.340 0.000 2.319 782 M HA -0.254 nan 4.480 nan 0.000 0.265 782 M C 2.759 178.432 176.300 -1.044 0.000 1.068 782 M CA 0.824 55.749 55.300 -0.625 0.000 1.118 782 M CB -1.991 30.150 32.600 -0.765 0.000 1.395 782 M HN -0.231 7.814 8.290 -0.282 0.076 0.435 783 D N 0.804 120.594 120.400 -1.018 0.000 2.084 783 D HA -0.268 nan 4.640 nan 0.000 0.196 783 D C 2.109 178.201 176.300 -0.347 0.000 0.985 783 D CA 3.998 57.578 54.000 -0.700 0.000 0.826 783 D CB 0.065 40.653 40.800 -0.353 0.000 0.978 783 D HN 0.059 7.898 8.370 -0.854 0.018 0.456 784 E N -0.483 119.594 120.200 -0.204 0.000 2.070 784 E HA -0.350 nan 4.350 nan 0.000 0.197 784 E C 2.878 179.470 176.600 -0.014 0.000 1.004 784 E CA 2.947 59.326 56.400 -0.036 0.000 0.805 784 E CB -0.208 29.542 29.700 0.083 0.000 0.744 784 E HN -0.414 7.823 8.360 -0.204 0.000 0.451 785 I N -0.800 119.725 120.570 -0.075 0.000 2.179 785 I HA -0.460 nan 4.170 nan 0.000 0.242 785 I C 2.471 178.532 176.117 -0.093 0.000 1.088 785 I CA 3.977 65.251 61.300 -0.043 0.000 1.357 785 I CB -0.136 37.805 38.000 -0.097 0.000 1.051 785 I HN 0.167 8.290 8.210 -0.144 0.000 0.409 786 S N -0.071 115.517 115.700 -0.187 0.000 2.368 786 S HA -0.214 nan 4.470 nan 0.000 0.225 786 S C 1.616 176.150 174.600 -0.110 0.000 1.030 786 S CA 2.910 61.041 58.200 -0.115 0.000 0.999 786 S CB -0.024 63.121 63.200 -0.091 0.000 0.844 786 S HN -0.303 7.821 8.310 -0.311 0.000 0.459 787 R N -2.634 117.738 120.500 -0.214 0.000 2.140 787 R HA -0.038 nan 4.340 nan 0.000 0.213 787 R C 1.689 177.738 176.300 -0.418 0.000 1.059 787 R CA 2.058 57.951 56.100 -0.344 0.000 1.000 787 R CB 0.967 30.942 30.300 -0.541 0.000 0.910 787 R HN -0.333 7.789 8.270 -0.246 0.000 0.455 788 H N -6.555 112.414 119.070 -0.169 0.000 3.457 788 H HA 0.236 nan 4.556 nan 0.000 0.255 788 H C -0.499 174.506 175.328 -0.538 0.000 1.082 788 H CA 0.174 55.998 56.048 -0.372 0.000 1.189 788 H CB 3.313 32.740 29.762 -0.559 0.000 1.511 788 H HN -0.433 7.702 8.280 -0.242 0.000 0.527 789 H N -0.587 118.544 119.070 0.102 0.000 2.712 789 H HA 0.435 nan 4.556 nan 0.000 0.226 789 H C -1.974 173.343 175.328 -0.018 0.000 1.422 789 H CA -2.007 54.090 56.048 0.082 0.000 1.270 789 H CB 0.417 30.173 29.762 -0.010 0.000 1.891 789 H HN -0.103 8.058 8.280 -0.018 0.109 0.518 790 P HA -0.146 nan 4.420 nan 0.000 0.231 790 P C -0.279 177.070 177.300 0.082 0.000 1.158 790 P CA 1.604 64.748 63.100 0.073 0.000 0.763 790 P CB -0.412 31.332 31.700 0.073 0.000 0.805 791 H N -4.763 114.345 119.070 0.064 0.000 2.544 791 H HA 0.049 nan 4.556 nan 0.000 0.269 791 H C -0.173 175.182 175.328 0.044 0.000 0.970 791 H CA -0.654 55.424 56.048 0.049 0.000 1.219 791 H CB -0.170 29.621 29.762 0.049 0.000 1.421 791 H HN -0.255 8.141 8.280 0.309 0.070 0.555 792 I N 1.791 122.065 120.570 -0.494 0.000 2.529 792 I HA -0.163 nan 4.170 nan 0.000 0.284 792 I C -0.716 175.325 176.117 -0.125 0.000 1.082 792 I CA 0.491 61.595 61.300 -0.326 0.000 1.406 792 I CB 0.411 38.201 38.000 -0.350 0.000 1.405 792 I HN -0.365 7.532 8.210 -0.444 0.047 0.548 793 R N 6.602 127.059 120.500 -0.073 0.000 2.207 793 R HA 0.258 nan 4.340 nan 0.000 0.334 793 R C -1.301 174.982 176.300 -0.029 0.000 1.013 793 R CA -0.879 55.205 56.100 -0.028 0.000 0.858 793 R CB 1.157 31.453 30.300 -0.007 0.000 1.094 793 R HN 0.102 8.327 8.270 -0.075 0.000 0.457 794 G N 2.014 110.810 108.800 -0.006 0.000 2.563 794 G HA2 0.822 nan 3.960 nan 0.000 0.302 794 G HA3 0.822 nan 3.960 nan 0.000 0.302 794 G C -2.544 172.390 174.900 0.056 0.000 1.301 794 G CA -1.381 43.720 45.100 0.002 0.000 0.965 794 G HN 0.139 8.436 8.290 0.013 0.000 0.480 795 G N -1.165 107.649 108.800 0.023 0.000 2.554 795 G HA2 0.328 nan 3.960 nan 0.000 0.306 795 G HA3 0.328 nan 3.960 nan 0.000 0.306 795 G C -3.487 171.285 174.900 -0.214 0.000 1.320 795 G CA -0.105 44.986 45.100 -0.016 0.000 0.800 795 G HN -0.325 7.951 8.290 -0.024 0.000 0.481 796 F N -1.109 118.410 119.950 -0.718 0.000 2.576 796 F HA 0.993 nan 4.527 nan 0.000 0.313 796 F C -2.211 173.314 175.800 -0.459 0.000 1.078 796 F CA -1.758 55.829 58.000 -0.690 0.000 0.921 796 F CB 4.124 42.400 39.000 -1.207 0.000 1.232 796 F HN 0.071 8.038 8.300 -0.554 0.000 0.459 797 I N 3.864 124.097 120.570 -0.561 0.000 2.499 797 I HA 0.397 nan 4.170 nan 0.000 0.288 797 I C -2.221 173.795 176.117 -0.168 0.000 1.048 797 I CA -0.890 60.276 61.300 -0.223 0.000 1.062 797 I CB 3.619 41.504 38.000 -0.192 0.000 1.238 797 I HN 0.721 8.251 8.210 -1.133 0.000 0.426 798 H N 6.875 126.006 119.070 0.101 0.000 2.467 798 H HA 0.714 nan 4.556 nan 0.000 0.331 798 H C -0.951 174.415 175.328 0.064 0.000 1.120 798 H CA -1.251 54.897 56.048 0.168 0.000 1.270 798 H CB 2.390 32.277 29.762 0.208 0.000 1.466 798 H HN 0.492 8.804 8.280 0.228 0.105 0.504 799 I N -1.933 118.774 120.570 0.228 0.000 2.846 799 I HA 0.678 nan 4.170 nan 0.000 0.307 799 I C -2.702 173.456 176.117 0.068 0.000 1.053 799 I CA -3.990 57.377 61.300 0.112 0.000 1.050 799 I CB 2.089 40.142 38.000 0.090 0.000 1.239 799 I HN 0.628 9.030 8.210 0.321 0.000 0.439 800 P HA 0.075 nan 4.420 nan 0.000 0.275 800 P C -1.450 175.869 177.300 0.032 0.000 1.266 800 P CA -0.658 62.431 63.100 -0.019 0.000 0.793 800 P CB 0.294 32.001 31.700 0.011 0.000 1.074 801 Y N -3.163 117.157 120.300 0.033 0.000 2.607 801 Y HA -0.077 nan 4.550 nan 0.000 0.348 801 Y C 0.654 176.569 175.900 0.025 0.000 1.261 801 Y CA 0.768 58.881 58.100 0.022 0.000 1.480 801 Y CB 0.389 38.850 38.460 0.002 0.000 1.358 801 Y HN 0.150 8.345 8.280 -0.143 0.000 0.630 802 I N -5.074 115.622 120.570 0.211 0.000 2.783 802 I HA 0.402 nan 4.170 nan 0.000 0.312 802 I C -0.902 175.257 176.117 0.071 0.000 0.988 802 I CA -3.241 58.128 61.300 0.115 0.000 1.182 802 I CB -0.272 37.775 38.000 0.079 0.000 1.368 802 I HN 0.267 8.956 8.210 0.225 -0.344 0.511 803 P HA -0.247 nan 4.420 nan 0.000 0.216 803 P C 1.015 178.302 177.300 -0.021 0.000 1.150 803 P CA 3.166 66.275 63.100 0.016 0.000 0.843 803 P CB -0.251 31.461 31.700 0.020 0.000 0.787 804 E N -4.106 116.082 120.200 -0.019 0.000 2.338 804 E HA -0.196 nan 4.350 nan 0.000 0.197 804 E C 1.538 178.090 176.600 -0.080 0.000 1.007 804 E CA 2.668 59.045 56.400 -0.038 0.000 0.849 804 E CB -1.335 28.352 29.700 -0.021 0.000 0.774 804 E HN 0.533 8.850 8.360 0.001 0.043 0.506 805 Q N -3.605 116.121 119.800 -0.123 0.000 2.392 805 Q HA 0.107 nan 4.340 nan 0.000 0.203 805 Q C 0.330 176.103 176.000 -0.377 0.000 0.917 805 Q CA 0.939 56.583 55.803 -0.266 0.000 0.939 805 Q CB 1.093 29.611 28.738 -0.367 0.000 1.063 805 Q HN -0.172 7.878 8.270 -0.085 0.169 0.516 806 T N -3.293 111.116 114.554 -0.241 0.000 3.269 806 T HA 0.257 nan 4.350 nan 0.000 0.269 806 T C 0.171 174.802 174.700 -0.115 0.000 0.993 806 T CA -0.627 61.351 62.100 -0.203 0.000 0.909 806 T CB -0.648 68.158 68.868 -0.103 0.000 1.115 806 T HN -0.232 7.797 8.240 -0.150 0.121 0.543 807 L N -0.892 120.265 121.223 -0.111 0.000 2.162 807 L HA -0.056 nan 4.340 nan 0.000 0.205 807 L C 1.424 178.257 176.870 -0.062 0.000 1.086 807 L CA 2.337 57.135 54.840 -0.070 0.000 0.778 807 L CB -0.162 41.860 42.059 -0.062 0.000 0.928 807 L HN 0.053 8.127 8.230 -0.138 0.074 0.446 808 Q N -2.096 117.658 119.800 -0.076 0.000 2.384 808 Q HA -0.064 nan 4.340 nan 0.000 0.207 808 Q C -1.035 174.930 176.000 -0.059 0.000 0.904 808 Q CA 0.846 56.613 55.803 -0.060 0.000 0.933 808 Q CB 0.354 29.056 28.738 -0.060 0.000 1.077 808 Q HN 0.346 8.558 8.270 -0.097 0.000 0.522 809 K N -1.007 119.347 120.400 -0.076 0.000 2.502 809 K HA 0.219 nan 4.320 nan 0.000 0.254 809 K C -1.541 175.032 176.600 -0.045 0.000 0.947 809 K CA -1.139 55.114 56.287 -0.058 0.000 0.834 809 K CB 1.524 33.980 32.500 -0.075 0.000 1.112 809 K HN -0.671 7.519 8.250 -0.101 0.000 0.427 810 S N 2.474 118.163 115.700 -0.018 0.000 2.510 810 S HA 0.023 nan 4.470 nan 0.000 0.279 810 S C -0.804 173.811 174.600 0.025 0.000 1.284 810 S CA 0.184 58.383 58.200 -0.003 0.000 1.059 810 S CB 0.220 63.421 63.200 0.002 0.000 0.901 810 S HN 0.083 8.385 8.310 -0.013 0.000 0.491 811 A N 4.579 127.430 122.820 0.051 0.000 2.606 811 A HA 0.325 nan 4.320 nan 0.000 0.293 811 A C -3.142 174.514 177.584 0.120 0.000 1.082 811 A CA -1.856 50.253 52.037 0.121 0.000 0.685 811 A CB 0.601 19.753 19.000 0.253 0.000 1.284 811 A HN 0.002 8.172 8.150 0.033 0.000 0.408 812 P HA 0.117 nan 4.420 nan 0.000 0.272 812 P C -1.696 175.681 177.300 0.128 0.000 1.230 812 P CA -0.092 63.058 63.100 0.083 0.000 0.788 812 P CB 0.563 32.291 31.700 0.046 0.000 0.949 813 S N -1.724 114.030 115.700 0.091 0.000 2.625 813 S HA 0.429 nan 4.470 nan 0.000 0.271 813 S C -2.062 172.576 174.600 0.063 0.000 1.161 813 S CA -0.923 57.342 58.200 0.108 0.000 0.820 813 S CB 2.882 66.152 63.200 0.117 0.000 1.137 813 S HN -0.264 8.081 8.310 0.060 0.000 0.470 814 L N 0.514 121.780 121.223 0.071 0.000 2.381 814 L HA 0.329 nan 4.340 nan 0.000 0.268 814 L C -1.340 175.588 176.870 0.096 0.000 0.997 814 L CA -0.996 53.879 54.840 0.058 0.000 0.818 814 L CB 3.161 45.247 42.059 0.046 0.000 1.310 814 L HN 0.083 8.369 8.230 0.093 0.000 0.416 815 S N 0.589 116.374 115.700 0.142 0.000 2.573 815 S HA -0.068 nan 4.470 nan 0.000 0.277 815 S C 1.387 176.045 174.600 0.097 0.000 1.346 815 S CA -0.145 58.130 58.200 0.125 0.000 1.034 815 S CB 0.974 64.263 63.200 0.149 0.000 0.879 815 S HN 0.055 8.462 8.310 0.160 0.000 0.528 816 L N 2.449 123.703 121.223 0.051 0.000 2.129 816 L HA -0.340 nan 4.340 nan 0.000 0.212 816 L C 0.866 177.733 176.870 -0.004 0.000 1.087 816 L CA 3.060 57.913 54.840 0.023 0.000 0.757 816 L CB -0.403 41.657 42.059 0.001 0.000 0.896 816 L HN 0.704 8.961 8.230 0.045 0.000 0.434 817 D N -3.825 116.554 120.400 -0.036 0.000 2.144 817 D HA -0.238 nan 4.640 nan 0.000 0.200 817 D C 2.839 179.066 176.300 -0.122 0.000 0.978 817 D CA 3.673 57.610 54.000 -0.106 0.000 0.833 817 D CB -0.828 39.862 40.800 -0.183 0.000 0.961 817 D HN 0.532 8.880 8.370 -0.028 0.005 0.470 818 H N 0.849 119.914 119.070 -0.008 0.000 2.395 818 H HA -0.135 nan 4.556 nan 0.000 0.299 818 H C 2.624 177.948 175.328 -0.007 0.000 1.070 818 H CA 3.489 59.534 56.048 -0.006 0.000 1.356 818 H CB 0.347 30.110 29.762 0.001 0.000 1.401 818 H HN -0.592 7.595 8.280 0.063 0.130 0.524 819 I N -0.518 120.118 120.570 0.111 0.000 2.179 819 I HA -0.560 nan 4.170 nan 0.000 0.242 819 I C 1.624 177.750 176.117 0.015 0.000 1.088 819 I CA 4.431 65.765 61.300 0.056 0.000 1.357 819 I CB 0.030 38.061 38.000 0.052 0.000 1.051 819 I HN -0.079 8.202 8.210 0.120 0.000 0.409 820 T N -2.371 112.177 114.554 -0.010 0.000 2.867 820 T HA -0.314 nan 4.350 nan 0.000 0.268 820 T C 1.737 176.417 174.700 -0.034 0.000 1.057 820 T CA 3.955 66.032 62.100 -0.038 0.000 1.136 820 T CB -0.735 68.096 68.868 -0.061 0.000 0.874 820 T HN 0.143 8.376 8.240 -0.011 0.000 0.466 821 K N 1.877 122.263 120.400 -0.024 0.000 2.097 821 K HA -0.292 nan 4.320 nan 0.000 0.205 821 K C 1.589 178.188 176.600 -0.001 0.000 1.050 821 K CA 3.022 59.298 56.287 -0.018 0.000 0.938 821 K CB -0.233 32.257 32.500 -0.017 0.000 0.718 821 K HN -0.484 7.752 8.250 -0.024 0.000 0.442 822 A N -0.097 122.732 122.820 0.015 0.000 1.898 822 A HA -0.199 nan 4.320 nan 0.000 0.216 822 A C 2.345 179.923 177.584 -0.011 0.000 1.181 822 A CA 3.005 55.049 52.037 0.012 0.000 0.620 822 A CB -0.724 18.288 19.000 0.021 0.000 0.819 822 A HN -0.225 7.943 8.150 0.030 0.000 0.442 823 L N -1.754 119.455 121.223 -0.023 0.000 2.093 823 L HA -0.287 nan 4.340 nan 0.000 0.208 823 L C 1.888 178.731 176.870 -0.045 0.000 1.085 823 L CA 2.578 57.392 54.840 -0.044 0.000 0.755 823 L CB -0.865 41.162 42.059 -0.054 0.000 0.904 823 L HN -0.198 8.021 8.230 -0.018 0.000 0.435 824 K N 0.186 120.562 120.400 -0.040 0.000 2.057 824 K HA -0.308 nan 4.320 nan 0.000 0.207 824 K C 2.549 179.133 176.600 -0.026 0.000 1.049 824 K CA 3.669 59.933 56.287 -0.038 0.000 0.931 824 K CB -0.126 32.352 32.500 -0.037 0.000 0.714 824 K HN -0.352 7.876 8.250 -0.038 0.000 0.440 825 I N -1.033 119.527 120.570 -0.017 0.000 2.264 825 I HA -0.504 nan 4.170 nan 0.000 0.248 825 I C 1.617 177.731 176.117 -0.006 0.000 1.111 825 I CA 3.460 64.756 61.300 -0.006 0.000 1.382 825 I CB -0.301 37.700 38.000 0.001 0.000 1.060 825 I HN -0.316 7.884 8.210 -0.015 0.000 0.418 826 A N -0.784 122.026 122.820 -0.017 0.000 1.877 826 A HA -0.344 nan 4.320 nan 0.000 0.216 826 A C 1.760 179.331 177.584 -0.022 0.000 1.186 826 A CA 3.252 55.276 52.037 -0.022 0.000 0.620 826 A CB -1.112 17.863 19.000 -0.041 0.000 0.822 826 A HN 0.062 8.199 8.150 -0.022 0.000 0.443 827 A N -2.011 120.789 122.820 -0.033 0.000 1.902 827 A HA -0.283 nan 4.320 nan 0.000 0.217 827 A C 2.149 179.721 177.584 -0.020 0.000 1.181 827 A CA 3.220 55.236 52.037 -0.036 0.000 0.623 827 A CB -0.563 18.408 19.000 -0.048 0.000 0.818 827 A HN -0.277 7.849 8.150 -0.039 0.000 0.443 828 V N -2.157 117.749 119.914 -0.014 0.000 2.358 828 V HA -0.476 nan 4.120 nan 0.000 0.246 828 V C 2.205 178.309 176.094 0.017 0.000 1.047 828 V CA 4.912 67.208 62.300 -0.007 0.000 1.035 828 V CB -0.883 30.936 31.823 -0.007 0.000 0.658 828 V HN -0.035 8.145 8.190 -0.017 0.000 0.452 829 T N 1.046 115.627 114.554 0.046 0.000 2.788 829 T HA -0.292 nan 4.350 nan 0.000 0.268 829 T C 1.668 176.456 174.700 0.148 0.000 1.044 829 T CA 4.956 67.132 62.100 0.126 0.000 1.139 829 T CB -0.601 68.317 68.868 0.083 0.000 0.867 829 T HN 0.010 8.267 8.240 0.028 0.000 0.454 830 A N 0.520 123.378 122.820 0.063 0.000 1.929 830 A HA -0.186 nan 4.320 nan 0.000 0.216 830 A C 1.168 178.771 177.584 0.031 0.000 1.176 830 A CA 2.905 54.970 52.037 0.047 0.000 0.628 830 A CB -0.710 18.295 19.000 0.008 0.000 0.816 830 A HN -0.030 8.139 8.150 0.032 0.000 0.444 831 A N -2.613 120.210 122.820 0.004 0.000 1.968 831 A HA -0.180 nan 4.320 nan 0.000 0.217 831 A C 1.870 179.425 177.584 -0.048 0.000 1.169 831 A CA 3.042 55.068 52.037 -0.018 0.000 0.638 831 A CB -0.282 18.702 19.000 -0.027 0.000 0.812 831 A HN -0.250 7.901 8.150 0.002 0.000 0.446 832 V N -6.044 113.817 119.914 -0.089 0.000 3.052 832 V HA -0.148 nan 4.120 nan 0.000 0.254 832 V C 0.377 176.216 176.094 -0.425 0.000 1.100 832 V CA 1.584 63.723 62.300 -0.269 0.000 1.112 832 V CB -0.375 31.230 31.823 -0.364 0.000 0.738 832 V HN -0.498 7.669 8.190 -0.039 0.000 0.469 833 H N -2.560 116.507 119.070 -0.005 0.000 2.667 833 H HA 0.209 nan 4.556 nan 0.000 0.353 833 H C -0.492 174.835 175.328 -0.001 0.000 1.072 833 H CA -1.140 54.906 56.048 -0.003 0.000 1.214 833 H CB 2.308 32.068 29.762 -0.004 0.000 1.600 833 H HN -0.564 7.757 8.280 0.068 0.000 0.527 834 E N 1.481 121.752 120.200 0.118 0.000 2.230 834 E HA -0.168 nan 4.350 nan 0.000 0.192 834 E C -0.111 176.529 176.600 0.066 0.000 0.987 834 E CA 0.971 57.414 56.400 0.072 0.000 0.841 834 E CB 0.081 29.810 29.700 0.049 0.000 0.783 834 E HN 0.698 9.116 8.360 0.096 0.000 0.481 835 D N -0.943 119.503 120.400 0.076 0.000 2.198 835 D HA 0.160 nan 4.640 nan 0.000 0.247 835 D C -1.019 175.278 176.300 -0.004 0.000 1.010 835 D CA -0.762 53.258 54.000 0.033 0.000 0.880 835 D CB 1.121 41.940 40.800 0.031 0.000 1.209 835 D HN -0.380 8.019 8.370 0.121 0.043 0.451 836 D N -0.862 119.523 120.400 -0.026 0.000 2.294 836 D HA 0.056 nan 4.640 nan 0.000 0.250 836 D C -1.133 175.130 176.300 -0.061 0.000 1.058 836 D CA -0.913 53.054 54.000 -0.055 0.000 0.950 836 D CB 1.430 42.204 40.800 -0.043 0.000 1.158 836 D HN -0.034 8.326 8.370 -0.017 0.000 0.453 837 I N -0.338 120.187 120.570 -0.076 0.000 3.021 837 I HA -0.024 nan 4.170 nan 0.000 0.303 837 I C -1.185 174.907 176.117 -0.042 0.000 1.044 837 I CA -0.739 60.525 61.300 -0.060 0.000 1.266 837 I CB 2.212 40.169 38.000 -0.072 0.000 1.447 837 I HN -0.014 8.142 8.210 -0.090 0.000 0.593 838 E N 4.504 124.685 120.200 -0.031 0.000 2.149 838 E HA 0.200 nan 4.350 nan 0.000 0.255 838 E C -1.843 174.747 176.600 -0.015 0.000 0.888 838 E CA -0.247 56.138 56.400 -0.024 0.000 0.742 838 E CB 0.785 nan 29.700 nan 0.000 1.164 838 E HN 0.338 8.681 8.360 -0.029 0.000 0.422 839 T N 1.276 115.825 114.554 -0.009 0.000 3.517 839 T HA 0.169 nan 4.350 nan 0.000 0.190 839 T C -1.272 173.436 174.700 0.013 0.000 0.906 839 T CA 0.376 62.475 62.100 -0.001 0.000 1.009 839 T CB 1.278 70.143 68.868 -0.004 0.000 1.158 839 T HN 0.394 8.629 8.240 -0.008 0.000 0.312 840 G N 0.000 108.815 108.800 0.024 0.000 5.446 840 G HA2 0.000 nan 3.960 nan 0.000 0.244 840 G HA3 0.000 nan 3.960 nan 0.000 0.244 840 G CA 0.000 45.131 45.100 0.052 0.000 0.502 840 G HN 0.000 8.301 8.290 0.018 0.000 0.925